(2S)-2-[(cyclopentylcarbamoyl)amino]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 214405
• Molecular Formular: C11H20N2O3S
• Molecular Mass: 260.3531
• Monoisotopic Mass: 260.11946351
• SMILES: C(=O)(N[C@H](C(=O)O)CCSC)NC1CCCC1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)NC1CCCC1
• InChI: InChI=1S/C11H20N2O3S/c1-17-7-6-9(10(14)15)13-11(16)12-8-4-2-3-5-8/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)/t9-/m0/s1
• InChIKey: KBXYPOGRYCXOFB-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(cyclopentylcarbamoyl)amino]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(cyclopentylcarbamoyl)amino]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164270315
• PubChem CID: 2014915

CALCULATED PROPERTIES

• Acid pKa: 4.140346
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.23890285
• LogD (pH = 7.4): -1.9367504
• Log P: 1.136396
• Molar Refractivity: 67.0164 cm^3
• Polarizability: 26.240704 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds